2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde

C13H12O3 — CID 57012347

IUPAC2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)C1OC=CC=CO1
InChIInChI=1S/C13H12O3/c14-10-12(11-6-2-1-3-7-11)13-15-8-4-5-9-16-13/h1-10,12-13H
InChIKeyRMSPORCKJRPJRW-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.37
Rot. Bonds3

About 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde

2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde (PubChem CID 57012347) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde.

Molecular Properties

Compound Name2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde
PubChem CID57012347
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde
SMILESO=CC(c1ccccc1)C1OC=CC=CO1
InChIInChI=1S/C13H12O3/c14-10-12(11-6-2-1-3-7-11)13-15-8-4-5-9-16-13/h1-10,12-13H
InChIKeyRMSPORCKJRPJRW-UHFFFAOYSA-N
XLogP2.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde?
The IUPAC name of 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde (CID 57012347) is 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde.
What is the SMILES notation for 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde?
The canonical SMILES for 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde is O=CC(c1ccccc1)C1OC=CC=CO1.
What is the InChIKey of 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde?
The InChIKey is RMSPORCKJRPJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-10-12(11-6-2-1-3-7-11)13-15-8-4-5-9-16-13/h1-10,12-13H.
What are the key properties of 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde?
2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde has a molecular weight of 216.24 g/mol, XLogP of 2.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dioxepin-2-yl)-2-phenylacetaldehyde is sourced from PubChem (CID 57012347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).